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Chemical ID: 7143404
Chemical ID:
7143404
Name [?]:
2-(4-butylphenyl)amino-5-[(2-chloro-6-fluoro-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCCCc1ccc(cc1)NC2=NC(=O)C(=Cc3c(cccc3Cl)F)S2
InChi [?]:
InChI=1/C20H18ClFN2OS/c1-2-3-5-13-8-10-14(11-9-13)23-20-24-19(25)18(26-20)12-15-16(21)6-4-7-17(15)22/h4,6-12H,2-3,5H2,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,21,4,22,20,6,10,7,9,17,5,8,18,23,19,16,14,12,24,25,11,13,15,26/E:(8,9)(10,11)/rA:26nCCCCCCCCCCNCNCOCCCCCCCCClFS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s23;s19;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClFN2OS |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.579 |
Area: | 605.405 |
Solvation: | -2.55611 |
Coulombic: | -35.0655 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.887 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.18 |
LogP (Chemaxon): | 6.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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